Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain | Zendy

Zexing Qu | Zendy; Shushu Zhang | Zendy; Chungen Liu | Zendy; JeanPaul Malrieu | Zendy

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Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain

Author(s) -

Zexing Qu,

Shushu Zhang,

Chungen Liu,

JeanPaul Malrieu

Publication year - 2011

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3533363

Subject(s) - azulene , ferromagnetism , unpaired electron , density functional theory , atomic orbital , valence bond theory , singlet state , condensed matter physics , materials science , valence (chemistry) , graphene , ferrimagnetism , electron , ground state , chemistry , computational chemistry , physics , nanotechnology , atomic physics , photochemistry , excited state , quantum mechanics , magnetization , magnetic field

International audienceOne-dimensional fused-azulene oligomers (n = 2-6) are studied with the effective valence bond as well as density functional theory methods. A nonferromagnetic (closed-shell singlet) to ferromagnetic (triplet) ground state transformation is witnessed with increasing length of oligomers. The computational results are interpreted in terms of spin coupling between the unpaired electrons of two nonbonding molecular orbitals localized, respectively, on the top and bottom chains of the oligomers. The present study provides a theoretical suggestion for understanding the ferromagnetic spin polarizations that has been observed very recently in graphene nanoribbons

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